Information card for entry 2231037

Structure parameters

• Chemical name: Potassium <i>N</i>-bromo-2-methylbenzenesulfonamidate sesquihydrate
• Formula: C7 H10 Br K N O3.5 S
• Calculated formula: C7 H10 Br K N O3.5 S
• SMILES: BrN=S([O-])(=O)c1c(cccc1)C.[K+].O.O
• Title of publication: Potassium <i>N</i>-bromo-2-methylbenzenesulfonamidate sesquihydrate
• Authors of publication: Gowda, B. Thimme; Foro, Sabine; Shakuntala, K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: m1015
• a: 12.271 ± 0.002 Å
• b: 55.017 ± 0.006 Å
• c: 6.904 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4661 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes